8-chloro-7-(isocyanomethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one;trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(isocyanomethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid;trans-methyl (1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(isocyanomethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate

C104H117Cl3N14O18S3 — CID 161430909

About 8-chloro-7-(isocyanomethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one;trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(isocyanomethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid;trans-methyl (1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(isocyanomethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate

8-chloro-7-(isocyanomethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one;trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(isocyanomethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid;trans-methyl (1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(isocyanomethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate (PubChem CID 161430909) has the molecular formula C104H117Cl3N14O18S3 and a molecular weight of 2053.72 g/mol. Its IUPAC name is 8-chloro-7-(isocyanomethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one;trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(isocyanomethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid;trans-methyl (1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(isocyanomethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: 8-chloro-7-(isocyanomethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one;trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(isocyanomethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid;trans-methyl (1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(isocyanomethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate
• PubChem CID: 161430909
• Molecular Formula: C104H117Cl3N14O18S3
• Molecular Weight: 2053.72 g/mol
• Exact Mass: 2050.69
• IUPAC Name: 8-chloro-7-(isocyanomethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one;trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(isocyanomethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid;trans-methyl (1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(isocyanomethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate
• SMILES: [C-]#[N+]COc1ccc2c(=O)cc(-c3csc(NC(C)C)n3)[nH]c2c1Cl.[C-]#[N+]COc1ccc2c(O[C@@H]3C[C@@H](C(=O)C[C@]4(C(=O)O)C[C@H]4C=C)N(C(=O)[C@@H](CC(=O)OC4C[C@@H]5C[C@@H]5C4)C(C)(C)C)C3)cc(-c3csc(NC(C)C)n3)nc2c1Cl.[C-]#[N+]COc1ccc2c(O[C@@H]3C[C@@H](C(=O)C[C@]4(C(=O)OC)C[C@H]4C=C)N(C(=O)[C@@H](CC(=O)OC4C[C@@H]5C[C@@H]5C4)C(C)(C)C)C3)cc(-c3csc(NC(C)C)n3)nc2c1Cl
• InChI: InChI=1S/C44H52ClN5O8S.C43H50ClN5O8S.C17H15ClN4O2S/c1-9-26-18-44(26,41(54)55-8)19-34(51)33-15-28(20-50(33)40(53)30(43(4,5)6)16-37(52)58-27-13-24-12-25(24)14-27)57-36-17-31(32-21-59-42(49-32)47-23(2)3)48-39-29(36)10-11-35(38(39)45)56-22-46-7;1-8-25-17-43(25,40(53)54)18-33(50)32-14-27(19-49(32)39(52)29(42(4,5)6)15-36(51)57-26-12-23-11-24(23)13-26)56-35-16-30(31-20-58-41(48-31)46-22(2)3)47-38-28(35)9-10-34(37(38)44)55-21-45-7;1-9(2)20-17-22-12(7-25-17)11-6-13(23)10-4-5-14(24-8-19-3)15(18)16(10)21-11/h9-11,17,21,23-28,30,33H,1,12-16,18-20,22H2,2-6,8H3,(H,47,49);8-10,16,20,22-27,29,32H,1,11-15,17-19,21H2,2-6H3,(H,46,48)(H,53,54);4-7,9H,8H2,1-2H3,(H,20,22)(H,21,23)/t24-,25+,26-,27?,28-,30-,33+,44-;23-,24+,25-,26?,27-,29-,32+,43-;/m11./s1
• InChIKey: VXZMVBIHHKNAFK-ZUUPKIHRSA-N
• XLogP: 20.60
• TPSA: 383.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 28
• Rotatable Bonds: 37
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2053.72
LogP ≤ 5	20.60
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-chloro-7-(isocyanomethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one;trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(isocyanomethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid;trans-methyl (1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(isocyanomethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate?

The IUPAC name of 8-chloro-7-(isocyanomethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one;trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(isocyanomethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid;trans-methyl (1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(isocyanomethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate (CID 161430909) is 8-chloro-7-(isocyanomethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one;trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(isocyanomethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid;trans-methyl (1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(isocyanomethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate.

What is the SMILES notation for 8-chloro-7-(isocyanomethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one;trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(isocyanomethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid;trans-methyl (1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(isocyanomethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate?

The canonical SMILES for 8-chloro-7-(isocyanomethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one;trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(isocyanomethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid;trans-methyl (1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(isocyanomethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate is [C-]#[N+]COc1ccc2c(=O)cc(-c3csc(NC(C)C)n3)[nH]c2c1Cl.[C-]#[N+]COc1ccc2c(O[C@@H]3C[C@@H](C(=O)C[C@]4(C(=O)O)C[C@H]4C=C)N(C(=O)[C@@H](CC(=O)OC4C[C@@H]5C[C@@H]5C4)C(C)(C)C)C3)cc(-c3csc(NC(C)C)n3)nc2c1Cl.[C-]#[N+]COc1ccc2c(O[C@@H]3C[C@@H](C(=O)C[C@]4(C(=O)OC)C[C@H]4C=C)N(C(=O)[C@@H](CC(=O)OC4C[C@@H]5C[C@@H]5C4)C(C)(C)C)C3)cc(-c3csc(NC(C)C)n3)nc2c1Cl.

What is the InChIKey of 8-chloro-7-(isocyanomethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one;trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(isocyanomethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid;trans-methyl (1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(isocyanomethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate?

The InChIKey is VXZMVBIHHKNAFK-ZUUPKIHRSA-N. The full InChI is InChI=1S/C44H52ClN5O8S.C43H50ClN5O8S.C17H15ClN4O2S/c1-9-26-18-44(26,41(54)55-8)19-34(51)33-15-28(20-50(33)40(53)30(43(4,5)6)16-37(52)58-27-13-24-12-25(24)14-27)57-36-17-31(32-21-59-42(49-32)47-23(2)3)48-39-29(36)10-11-35(38(39)45)56-22-46-7;1-8-25-17-43(25,40(53)54)18-33(50)32-14-27(19-49(32)39(52)29(42(4,5)6)15-36(51)57-26-12-23-11-24(23)13-26)56-35-16-30(31-20-58-41(48-31)46-22(2)3)47-38-28(35)9-10-34(37(38)44)55-21-45-7;1-9(2)20-17-22-12(7-25-17)11-6-13(23)10-4-5-14(24-8-19-3)15(18)16(10)21-11/h9-11,17,21,23-28,30,33H,1,12-16,18-20,22H2,2-6,8H3,(H,47,49);8-10,16,20,22-27,29,32H,1,11-15,17-19,21H2,2-6H3,(H,46,48)(H,53,54);4-7,9H,8H2,1-2H3,(H,20,22)(H,21,23)/t24-,25+,26-,27?,28-,30-,33+,44-;23-,24+,25-,26?,27-,29-,32+,43-;/m11./s1.

What are the key properties of 8-chloro-7-(isocyanomethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one;trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(isocyanomethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid;trans-methyl (1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(isocyanomethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate?

8-chloro-7-(isocyanomethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one;trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(isocyanomethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid;trans-methyl (1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(isocyanomethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate has a molecular weight of 2053.72 g/mol, XLogP of 20.60, 37 rotatable bonds, 5 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-7-(isocyanomethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one;trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(isocyanomethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid;trans-methyl (1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(isocyanomethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate is sourced from PubChem (CID 161430909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).